NMRShiftDB Free and open source web database for chemical structures
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search spectra spectra searcher NMR database chemical structure predit

NMRShiftDB Description

Free and open source web database for chemical structures NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data.NMRShiftDB is a NMR database (web database) for organic structures and their nuclear magnetic resonance (NMR) spectra. NMRShiftDB allows for spectrum prediction as well as for searching spectra, structures and other properties.NMRShiftDB also features peer-reviewed submission of datasets by its users. What's New in This Release: · Name resolution via Pubchem. Should make compounds in NMRShiftDB found with virtually any name. · There is an assignment service as web service and via direct http request (see help for doc). · For identity checks, the InChI is also considered. This should avoid different structures to be saved together, which could happen if the chiral SMILES did not capture the difference. · All steps of edited spectra are kept, also all edited molecules. Fixes: · Double-Float conversion in spectrum search result leading to display problems. · Multiplicity search works again. · Correct Tanimoto coefficients calculated again. · Changes in the prediction display (show HOSE codes, use two spheres) ignored the use measured(calculated settings.

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